GENERAL INFO

Title: 000289175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14ClNO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1698.00571314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5252 -1.0941 0.0021 6.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3127 -179.7851 -170.0439 -22.3979 0.4413 0.3802

JOB |

Energies

Energy Value Units
SCF Done: -1698.00575736 Eh
Zero-point correction 0.302266 Eh
Thermal correction to Energy 0.325456 Eh
Thermal correction to Enthalpy 0.326400 Eh
Thermal correction to Gibbs Free Energy 0.247061 Eh
Sum of electronic and zero-point Energies -1697.703492 Eh
Sum of electronic and thermal Energies -1697.680302 Eh
Sum of electronic and thermal Enthalpies -1697.679357 Eh
Sum of electronic and thermal Free Energies -1697.758697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3192 -1.9615 0.0106 6.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1691 -173.9318 -170.0318 -25.2606 0.0411 0.0155

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